[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate

C30H29NO6 — CID 19185533

IUPAC[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)c(C(C)(C)C)c1
InChIInChI=1S/C30H29NO6/c1-19-10-13-25(24(14-19)30(2,3)4)35-18-27(32)36-22-12-11-21-15-23(29(34)37-26(21)16-22)28(33)31-17-20-8-6-5-7-9-20/h5-16H,17-18H2,1-4H3,(H,31,33)
InChIKeyAPRZMACDPMJFRJ-UHFFFAOYSA-N
MW499.56 g/mol
LogP5.31
Rot. Bonds7

About [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate

[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate (PubChem CID 19185533) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
PubChem CID19185533
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Name[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)c(C(C)(C)C)c1
InChIInChI=1S/C30H29NO6/c1-19-10-13-25(24(14-19)30(2,3)4)35-18-27(32)36-22-12-11-21-15-23(29(34)37-26(21)16-22)28(33)31-17-20-8-6-5-7-9-20/h5-16H,17-18H2,1-4H3,(H,31,33)
InChIKeyAPRZMACDPMJFRJ-UHFFFAOYSA-N
XLogP5.31
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19186968
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19185547
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 19185552
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2-tert-butylphenoxy)acetate
CID 19187096
(3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate
CID 19186991
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187027
ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19180093
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187026
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187258
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate
CID 19187275

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate?
The IUPAC name of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate (CID 19185533) is [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate.
What is the SMILES notation for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate?
The canonical SMILES for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)c(C(C)(C)C)c1.
What is the InChIKey of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate?
The InChIKey is APRZMACDPMJFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6/c1-19-10-13-25(24(14-19)30(2,3)4)35-18-27(32)36-22-12-11-21-15-23(29(34)37-26(21)16-22)28(33)31-17-20-8-6-5-7-9-20/h5-16H,17-18H2,1-4H3,(H,31,33).
What are the key properties of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate?
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate has a molecular weight of 499.56 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate is sourced from PubChem (CID 19185533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).